(3R,4R)-4-[[[3-cyclopropyl-7-[[7-[3-[2-[7-[(7-cyclopropyl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)methylamino]-5-[[(3R,4R)-3-hydroxypiperidin-4-yl]methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]propyl]phenyl]imidazo[1,2-a]pyridin-2-yl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol

C54H63N17O2 — CID 156525247

IUPAC(3R,4R)-4-[[[3-cyclopropyl-7-[[7-[3-[2-[7-[(7-cyclopropyl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)methylamino]-5-[[(3R,4R)-3-hydroxypiperidin-4-yl]methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]propyl]phenyl]imidazo[1,2-a]pyridin-2-yl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol
SMILESCC(Cc1cccc(-c2ccn3cc(CNc4cc(NC[C@H]5CCNC[C@@H]5O)nc5c(C6CC6)cnn45)nc3c2)c1)c1cnn2c(NCc3nc4cc(C5CC5)ccn4n3)cc(NC[C@H]3CCNC[C@@H]3O)nc12
InChIInChI=1S/C54H63N17O2/c1-32(42-26-61-70-50(22-46(65-53(42)70)57-23-39-9-13-55-28-44(39)72)60-30-48-64-52-20-37(34-5-6-34)12-16-69(52)67-48)17-33-3-2-4-36(18-33)38-11-15-68-31-41(63-51(68)19-38)25-59-49-21-47(58-24-40-10-14-56-29-45(40)73)66-54-43(35-7-8-35)27-62-71(49)54/h2-4,11-12,15-16,18-22,26-27,31-32,34-35,39-40,44-45,55-56,59-60,72-73H,5-10,13-14,17,23-25,28-30H2,1H3,(H,57,65)(H,58,66)/t32?,39-,40-,44+,45+/m1/s1
InChIKeyCFTAVKHSHXHDJH-SMNJIVAISA-N
MW982.21 g/mol
LogP6.22
Rot. Bonds18

About (3R,4R)-4-[[[3-cyclopropyl-7-[[7-[3-[2-[7-[(7-cyclopropyl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)methylamino]-5-[[(3R,4R)-3-hydroxypiperidin-4-yl]methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]propyl]phenyl]imidazo[1,2-a]pyridin-2-yl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol

(3R,4R)-4-[[[3-cyclopropyl-7-[[7-[3-[2-[7-[(7-cyclopropyl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)methylamino]-5-[[(3R,4R)-3-hydroxypiperidin-4-yl]methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]propyl]phenyl]imidazo[1,2-a]pyridin-2-yl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol (PubChem CID 156525247) has the molecular formula C54H63N17O2 and a molecular weight of 982.21 g/mol. Its IUPAC name is (3R,4R)-4-[[[3-cyclopropyl-7-[[7-[3-[2-[7-[(7-cyclopropyl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)methylamino]-5-[[(3R,4R)-3-hydroxypiperidin-4-yl]methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]propyl]phenyl]imidazo[1,2-a]pyridin-2-yl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol.

Molecular Properties

Compound Name(3R,4R)-4-[[[3-cyclopropyl-7-[[7-[3-[2-[7-[(7-cyclopropyl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)methylamino]-5-[[(3R,4R)-3-hydroxypiperidin-4-yl]methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]propyl]phenyl]imidazo[1,2-a]pyridin-2-yl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol
PubChem CID156525247
Molecular FormulaC54H63N17O2
Molecular Weight982.21 g/mol
Exact Mass981.54
IUPAC Name(3R,4R)-4-[[[3-cyclopropyl-7-[[7-[3-[2-[7-[(7-cyclopropyl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)methylamino]-5-[[(3R,4R)-3-hydroxypiperidin-4-yl]methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]propyl]phenyl]imidazo[1,2-a]pyridin-2-yl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol
SMILESCC(Cc1cccc(-c2ccn3cc(CNc4cc(NC[C@H]5CCNC[C@@H]5O)nc5c(C6CC6)cnn45)nc3c2)c1)c1cnn2c(NCc3nc4cc(C5CC5)ccn4n3)cc(NC[C@H]3CCNC[C@@H]3O)nc12
InChIInChI=1S/C54H63N17O2/c1-32(42-26-61-70-50(22-46(65-53(42)70)57-23-39-9-13-55-28-44(39)72)60-30-48-64-52-20-37(34-5-6-34)12-16-69(52)67-48)17-33-3-2-4-36(18-33)38-11-15-68-31-41(63-51(68)19-38)25-59-49-21-47(58-24-40-10-14-56-29-45(40)73)66-54-43(35-7-8-35)27-62-71(49)54/h2-4,11-12,15-16,18-22,26-27,31-32,34-35,39-40,44-45,55-56,59-60,72-73H,5-10,13-14,17,23-25,28-30H2,1H3,(H,57,65)(H,58,66)/t32?,39-,40-,44+,45+/m1/s1
InChIKeyCFTAVKHSHXHDJH-SMNJIVAISA-N
XLogP6.22
TPSA220.51 Ų
H-Bond Donors8
H-Bond Acceptors19
Rotatable Bonds18
Heavy Atoms73
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500982.21
LogP ≤ 56.22
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1019

Analyze (3R,4R)-4-[[[3-cyclopropyl-7-[[7-[3-[2-[7-[(7-cyclopropyl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)methylamino]-5-[[(3R,4R)-3-hydroxypiperidin-4-yl]methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]propyl]phenyl]imidazo[1,2-a]pyridin-2-yl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-[[[3-cyclopropyl-7-[[7-[3-[2-[7-[(7-cyclopropyl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)methylamino]-5-[[(3R,4R)-3-hydroxypiperidin-4-yl]methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]propyl]phenyl]imidazo[1,2-a]pyridin-2-yl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol?
The IUPAC name of (3R,4R)-4-[[[3-cyclopropyl-7-[[7-[3-[2-[7-[(7-cyclopropyl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)methylamino]-5-[[(3R,4R)-3-hydroxypiperidin-4-yl]methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]propyl]phenyl]imidazo[1,2-a]pyridin-2-yl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol (CID 156525247) is (3R,4R)-4-[[[3-cyclopropyl-7-[[7-[3-[2-[7-[(7-cyclopropyl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)methylamino]-5-[[(3R,4R)-3-hydroxypiperidin-4-yl]methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]propyl]phenyl]imidazo[1,2-a]pyridin-2-yl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol.
What is the SMILES notation for (3R,4R)-4-[[[3-cyclopropyl-7-[[7-[3-[2-[7-[(7-cyclopropyl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)methylamino]-5-[[(3R,4R)-3-hydroxypiperidin-4-yl]methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]propyl]phenyl]imidazo[1,2-a]pyridin-2-yl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol?
The canonical SMILES for (3R,4R)-4-[[[3-cyclopropyl-7-[[7-[3-[2-[7-[(7-cyclopropyl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)methylamino]-5-[[(3R,4R)-3-hydroxypiperidin-4-yl]methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]propyl]phenyl]imidazo[1,2-a]pyridin-2-yl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol is CC(Cc1cccc(-c2ccn3cc(CNc4cc(NC[C@H]5CCNC[C@@H]5O)nc5c(C6CC6)cnn45)nc3c2)c1)c1cnn2c(NCc3nc4cc(C5CC5)ccn4n3)cc(NC[C@H]3CCNC[C@@H]3O)nc12.
What is the InChIKey of (3R,4R)-4-[[[3-cyclopropyl-7-[[7-[3-[2-[7-[(7-cyclopropyl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)methylamino]-5-[[(3R,4R)-3-hydroxypiperidin-4-yl]methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]propyl]phenyl]imidazo[1,2-a]pyridin-2-yl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol?
The InChIKey is CFTAVKHSHXHDJH-SMNJIVAISA-N. The full InChI is InChI=1S/C54H63N17O2/c1-32(42-26-61-70-50(22-46(65-53(42)70)57-23-39-9-13-55-28-44(39)72)60-30-48-64-52-20-37(34-5-6-34)12-16-69(52)67-48)17-33-3-2-4-36(18-33)38-11-15-68-31-41(63-51(68)19-38)25-59-49-21-47(58-24-40-10-14-56-29-45(40)73)66-54-43(35-7-8-35)27-62-71(49)54/h2-4,11-12,15-16,18-22,26-27,31-32,34-35,39-40,44-45,55-56,59-60,72-73H,5-10,13-14,17,23-25,28-30H2,1H3,(H,57,65)(H,58,66)/t32?,39-,40-,44+,45+/m1/s1.
What are the key properties of (3R,4R)-4-[[[3-cyclopropyl-7-[[7-[3-[2-[7-[(7-cyclopropyl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)methylamino]-5-[[(3R,4R)-3-hydroxypiperidin-4-yl]methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]propyl]phenyl]imidazo[1,2-a]pyridin-2-yl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol?
(3R,4R)-4-[[[3-cyclopropyl-7-[[7-[3-[2-[7-[(7-cyclopropyl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)methylamino]-5-[[(3R,4R)-3-hydroxypiperidin-4-yl]methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]propyl]phenyl]imidazo[1,2-a]pyridin-2-yl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol has a molecular weight of 982.21 g/mol, XLogP of 6.22, 18 rotatable bonds, 8 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-[[[3-cyclopropyl-7-[[7-[3-[2-[7-[(7-cyclopropyl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)methylamino]-5-[[(3R,4R)-3-hydroxypiperidin-4-yl]methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]propyl]phenyl]imidazo[1,2-a]pyridin-2-yl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol is sourced from PubChem (CID 156525247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).